Mechanisms of action for small molecules revealed by structural biology in drug discovery

Q Li, CB Kang - International journal of molecular sciences, 2020 - mdpi.com
Small-molecule drugs are organic compounds affecting molecular pathways by targeting
important proteins. These compounds have a low molecular weight, making them penetrate …

Rational design of allosteric modulators: Challenges and successes

A Chatzigoulas, Z Cournia - Wiley Interdisciplinary Reviews …, 2021 - Wiley Online Library
Recent advances in structural biology and computational techniques have revealed
allosteric mechanisms for an abundance of targets leading to the establishment of rational …

Existing drugs as broad-spectrum and potent inhibitors for Zika virus by targeting NS2B-NS3 interaction

Z Li, M Brecher, YQ Deng, J Zhang, S Sakamuru, B Liu… - Cell research, 2017 - nature.com
Recent outbreaks of Zika virus (ZIKV) highlight an urgent need for therapeutics. The
protease complex NS2B-NS3 plays essential roles during flaviviral polyprotein processing …

A conformational switch high-throughput screening assay and allosteric inhibition of the flavivirus NS2B-NS3 protease

M Brecher, Z Li, B Liu, J Zhang, CA Koetzner… - PLoS …, 2017 - journals.plos.org
The flavivirus genome encodes a single polyprotein precursor requiring multiple cleavages
by host and viral proteases in order to produce the individual proteins that constitute an …

Hydroxychloroquine inhibits Zika virus NS2B-NS3 protease

A Kumar, B Liang, M Aarthy, SK Singh, N Garg… - ACS …, 2018 - ACS Publications
Zika virus is a mosquito-transmitted flavivirus that causes devastating fetal outcomes in the
context of maternal infection during pregnancy. An important target for drugs combatting Zika …

Antiviral agents against flavivirus protease: prospect and future direction

SK Samrat, J Xu, Z Li, J Zhou, H Li - Pathogens, 2022 - mdpi.com
Flaviviruses cause a significant amount of mortality and morbidity, especially in regions
where they are endemic. A recent example is the outbreak of Zika virus throughout the …

Erythrosin B is a potent and broad-spectrum orthosteric inhibitor of the flavivirus NS2B-NS3 protease

Z Li, S Sakamuru, R Huang, M Brecher, CA Koetzner… - Antiviral research, 2018 - Elsevier
Many flaviviruses, such as Zika virus (ZIKV), Dengue virus (DENV1-4) and yellow fever virus
(YFV), are significant human pathogens. Infection with ZIKV, an emerging mosquito-borne …

JMX0207, a Niclosamide Derivative with Improved Pharmacokinetics, Suppresses Zika Virus Infection Both In Vitro and In Vivo

Z Li, J Xu, Y Lang, X Fan, L Kuo, L D'Brant… - ACS infectious …, 2020 - ACS Publications
Flaviviruses causes significant human disease. Recent outbreaks of the Zika virus highlight
the need to develop effective therapies for this class of viruses. Previously we identified …

Structures and dynamics of dengue virus nonstructural membrane proteins

Q Li, C Kang - Membranes, 2022 - mdpi.com
Dengue virus is an important human pathogen threating people, especially in tropical and
sub-tropical regions. The viral genome has one open reading frame and encodes one …

A computational approach applied to the study of potential allosteric inhibitors protease NS2B/NS3 from dengue virus

RA Costa, JAP Rocha, AS Pinheiro, ASS Costa… - Molecules, 2022 - mdpi.com
Dengue virus (DENV) is a danger to more than 400 million people in the world, and there is
no specific treatment. Thus, there is an urgent need to develop an effective method to …